N-benzyl-N-butyl-4-{[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 518738
• 分子式: C24H30N4O3S2
• 平均质量: 486.65
• 单一同位素质量: 486.17593284
• SMILES: c1(c(c2c(s1)ncnc2NCC1CS(=O)(=O)CC1)C)C(=O)N(Cc1ccccc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1sc2c(c1C)c(NCC1CCS(=O)(=O)C1)ncn2)Cc1ccccc1
• InChI: InChI=1S/C24H30N4O3S2/c1-3-4-11-28(14-18-8-6-5-7-9-18)24(29)21-17(2)20-22(26-16-27-23(20)32-21)25-13-19-10-12-33(30,31)15-19/h5-9,16,19H,3-4,10-15H2,1-2H3,(H,25,26,27)
• InChIKey: ZWBZOOZMCFMCEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-butyl-4-{[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-benzyl-N-butyl-4-{[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-benzyl-N-butyl-4-{[(1,1-dioxidotetrahydro-3-thienyl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 19.008934
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2487793
• LogD (pH = 7.4): 3.250296
• Log P: 3.2503154
• 摩尔折射率: 134.6538 cm^3
• 极化性: 51.272873 Å^3
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.05
• LOG S: -5.3
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 7